ISSN:
1432-2234
Keywords:
Electron correlation
;
Basis set limit
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary The MP2-R12 method was introduced by Kutzelnigg and Klopper to overcome the problem caused by truncation of the one electron basis set in correlation energy calculations at the Møller-Plesset second order level of approximation. Here, we have evaluated the integrals required by their simplest scheme using the Rys-quadrature procedure. Results are presented for Ne, H2O, and HF using largespdf gaussian basis sets.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01114694
Permalink